tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C27H32N4O6S — CID 170756315

About tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170756315) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 170756315
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: Cc1nc(C)c(C(=O)N2C[C@@H](C(=O)N3C(=O)OC[C@H]3c3ccccc3)C3(CN(C(=O)OC(C)(C)C)C3)C2)s1
• InChI: InChI=1S/C27H32N4O6S/c1-16-21(38-17(2)28-16)23(33)29-11-19(27(13-29)14-30(15-27)24(34)37-26(3,4)5)22(32)31-20(12-36-25(31)35)18-9-7-6-8-10-18/h6-10,19-20H,11-15H2,1-5H3/t19-,20-/m0/s1
• InChIKey: ANPDOLMJZKVJCK-PMACEKPBSA-N
• XLogP: 3.79
• TPSA: 109.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170756315) is tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1nc(C)c(C(=O)N2C[C@@H](C(=O)N3C(=O)OC[C@H]3c3ccccc3)C3(CN(C(=O)OC(C)(C)C)C3)C2)s1.

What is the InChIKey of tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is ANPDOLMJZKVJCK-PMACEKPBSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-16-21(38-17(2)28-16)23(33)29-11-19(27(13-29)14-30(15-27)24(34)37-26(3,4)5)22(32)31-20(12-36-25(31)35)18-9-7-6-8-10-18/h6-10,19-20H,11-15H2,1-5H3/t19-,20-/m0/s1.

What are the key properties of tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170756315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).